N-(5-methyl-1,3,4-thiadiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide

C15H15F3N8OS — CID 24581265

IUPACN-(5-methyl-1,3,4-thiadiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
SMILESCc1nnc(NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)s1
InChIInChI=1S/C15H15F3N8OS/c1-8-20-23-14(28-8)19-12(27)9-4-6-25(7-5-9)11-3-2-10-21-22-13(15(16,17)18)26(10)24-11/h2-3,9H,4-7H2,1H3,(H,19,23,27)
InChIKeyWGMVETQDHSDECF-UHFFFAOYSA-N
MW412.40 g/mol
LogP2.16
Rot. Bonds3

About N-(5-methyl-1,3,4-thiadiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide

N-(5-methyl-1,3,4-thiadiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide (PubChem CID 24581265) has the molecular formula C15H15F3N8OS and a molecular weight of 412.40 g/mol. Its IUPAC name is N-(5-methyl-1,3,4-thiadiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(5-methyl-1,3,4-thiadiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
PubChem CID24581265
Molecular FormulaC15H15F3N8OS
Molecular Weight412.40 g/mol
Exact Mass412.10
IUPAC NameN-(5-methyl-1,3,4-thiadiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide
SMILESCc1nnc(NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)s1
InChIInChI=1S/C15H15F3N8OS/c1-8-20-23-14(28-8)19-12(27)9-4-6-25(7-5-9)11-3-2-10-21-22-13(15(16,17)18)26(10)24-11/h2-3,9H,4-7H2,1H3,(H,19,23,27)
InChIKeyWGMVETQDHSDECF-UHFFFAOYSA-N
XLogP2.16
TPSA101.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1,3,4-thiadiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
The IUPAC name of N-(5-methyl-1,3,4-thiadiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide (CID 24581265) is N-(5-methyl-1,3,4-thiadiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-(5-methyl-1,3,4-thiadiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
The canonical SMILES for N-(5-methyl-1,3,4-thiadiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide is Cc1nnc(NC(=O)C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)s1.
What is the InChIKey of N-(5-methyl-1,3,4-thiadiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
The InChIKey is WGMVETQDHSDECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N8OS/c1-8-20-23-14(28-8)19-12(27)9-4-6-25(7-5-9)11-3-2-10-21-22-13(15(16,17)18)26(10)24-11/h2-3,9H,4-7H2,1H3,(H,19,23,27).
What are the key properties of N-(5-methyl-1,3,4-thiadiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide?
N-(5-methyl-1,3,4-thiadiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide has a molecular weight of 412.40 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1,3,4-thiadiazol-2-yl)-1-[3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]piperidine-4-carboxamide is sourced from PubChem (CID 24581265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).